6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one-1,3-d2 | 1360434-78-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one-1,3-d2
• CAS: 1360434-78-1
• 化学式: C₅H₆N₂OS
• 分子量: 144.166
• InChiKey: HWGBHCRJGXAGEU-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.74
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.65
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  甲基硫脲嘧啶 在 重水 作用下， 反应 2.0h， 生成 6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one-1,3-d2
  参考文献：
  名称：

  Vibrational spectra of 6-methyluracil, 6-methyl-2-thiouracil and their deuterated analogues

  摘要：

  FTIR and Raman spectra of 6-methyluracil (6MU), 6-methyl-2-thiouracil (6M2TU) and the deuterated forms were recorded and analysed in the regions 400-4000 cm(-1) and 100-4000 cm(-1), respectively. The vibrational spectra are assigned using the frequency shifts upon N-deuteration, especially for bands due to NH modes. For both molecules, the isotopic ratio frequency was calculated for each NH/ND vibrations. The sulphur substitution at C2 position in the 6MU molecule has an effect on the N1H and N3H vibration frequencies. The assignments of C2=O and C4=O modes were supported by the absence of the C2=O group in the thio-derivative. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.12.007